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TitleNovel dithiocarbamates selectively inhibit 3CL protease of SARS-CoV-2 and other coronaviruses.
Journal, issue, pagesEur. J. Med. Chem., Vol. 250, Page 115186-115186, Year 2023
Publish dateMar 10, 2021 (structure data deposition date)
AuthorsBrier, L. / Hassan, H. / Hanoulle, X. / Landry, V. / Moschidi, D. / Desmarets, L. / Rouille, Y. / Dumont, J. / Herledan, A. / Warenghem, S. ...Brier, L. / Hassan, H. / Hanoulle, X. / Landry, V. / Moschidi, D. / Desmarets, L. / Rouille, Y. / Dumont, J. / Herledan, A. / Warenghem, S. / Piveteau, C. / Carre, P. / Ikherbane, S. / Cantrelle, F.X. / Dupre, E. / Dubuisson, J. / Belouzard, S. / Leroux, F. / Deprez, B. / Charton, J.
External linksEur. J. Med. Chem. / PubMed:36796300
MethodsX-ray diffraction
Resolution1.495 - 1.83 Å
Structure data

PDB-7ntq:
Crystal structure of the SARS-CoV-2 Main Protease complexed with N-(pyridin-3-ylmethyl)thioformamide
Method: X-RAY DIFFRACTION / Resolution: 1.495 Å

PDB-8aeb:
SARS-CoV-2 Main Protease complexed with N-(pyridin-3-ylmethyl)thioformamide
Method: X-RAY DIFFRACTION / Resolution: 1.83 Å

Chemicals

ChemComp-35J:
N-(pyridin-3-ylmethyl)thioformamide

ChemComp-NA:
Unknown entry

ChemComp-FMT:
FORMIC ACID

ChemComp-DMS:
DIMETHYL SULFOXIDE / DMSO, precipitant*YM

ChemComp-HOH:
WATER

Source
  • severe acute respiratory syndrome coronavirus 2
KeywordsVIRAL PROTEIN / 3CLpro / main protease / SARS-CoV-2 / 2019-nCov / inhibitor / 3C-like proteinase / cysteine protease / complex

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